1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea

C18H21FN4O3S2 — CID 2329596

IUPAC1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN4O3S2/c1-3-23(4-2)28(25,26)16-7-5-6-13(12-16)17(24)21-22-18(27)20-15-10-8-14(19)9-11-15/h5-12H,3-4H2,1-2H3,(H,21,24)(H2,20,22,27)
InChIKeyFWRRHHZZVMCGDE-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.49
Rot. Bonds6

About 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 2329596) has the molecular formula C18H21FN4O3S2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID2329596
Molecular FormulaC18H21FN4O3S2
Molecular Weight424.52 g/mol
Exact Mass424.10
IUPAC Name1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN4O3S2/c1-3-23(4-2)28(25,26)16-7-5-6-13(12-16)17(24)21-22-18(27)20-15-10-8-14(19)9-11-15/h5-12H,3-4H2,1-2H3,(H,21,24)(H2,20,22,27)
InChIKeyFWRRHHZZVMCGDE-UHFFFAOYSA-N
XLogP2.49
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea (CID 2329596) is 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is FWRRHHZZVMCGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S2/c1-3-23(4-2)28(25,26)16-7-5-6-13(12-16)17(24)21-22-18(27)20-15-10-8-14(19)9-11-15/h5-12H,3-4H2,1-2H3,(H,21,24)(H2,20,22,27).
What are the key properties of 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 424.52 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(diethylsulfamoyl)benzoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 2329596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).